(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoic acid

C32H37F3N4O8S2 — CID 11491064

IUPAC(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoic acid
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](NS(=O)(=O)c2cc(F)c(Oc3ccc(F)cc3)c(F)c2)C(=O)O)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C32H37F3N4O8S2/c1-17-18(2)29(19(3)23-12-13-32(4,5)47-27(17)23)49(44,45)39-31(36)37-14-6-7-26(30(40)41)38-48(42,43)22-15-24(34)28(25(35)16-22)46-21-10-8-20(33)9-11-21/h8-11,15-16,26,38H,6-7,12-14H2,1-5H3,(H,40,41)(H3,36,37,39)/t26-/m1/s1
InChIKeyJYBAKYXMGYKNCH-AREMUKBSSA-N
MW726.80 g/mol
LogP4.73
Rot. Bonds12

About (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoic acid

(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoic acid (PubChem CID 11491064) has the molecular formula C32H37F3N4O8S2 and a molecular weight of 726.80 g/mol. Its IUPAC name is (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoic acid
PubChem CID11491064
Molecular FormulaC32H37F3N4O8S2
Molecular Weight726.80 g/mol
Exact Mass726.20
IUPAC Name(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoic acid
SMILESCc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](NS(=O)(=O)c2cc(F)c(Oc3ccc(F)cc3)c(F)c2)C(=O)O)c(C)c2c1OC(C)(C)CC2
InChIInChI=1S/C32H37F3N4O8S2/c1-17-18(2)29(19(3)23-12-13-32(4,5)47-27(17)23)49(44,45)39-31(36)37-14-6-7-26(30(40)41)38-48(42,43)22-15-24(34)28(25(35)16-22)46-21-10-8-20(33)9-11-21/h8-11,15-16,26,38H,6-7,12-14H2,1-5H3,(H,40,41)(H3,36,37,39)/t26-/m1/s1
InChIKeyJYBAKYXMGYKNCH-AREMUKBSSA-N
XLogP4.73
TPSA186.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.80
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoic acid?
The IUPAC name of (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoic acid (CID 11491064) is (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoic acid.
What is the SMILES notation for (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoic acid?
The canonical SMILES for (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoic acid is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](NS(=O)(=O)c2cc(F)c(Oc3ccc(F)cc3)c(F)c2)C(=O)O)c(C)c2c1OC(C)(C)CC2.
What is the InChIKey of (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoic acid?
The InChIKey is JYBAKYXMGYKNCH-AREMUKBSSA-N. The full InChI is InChI=1S/C32H37F3N4O8S2/c1-17-18(2)29(19(3)23-12-13-32(4,5)47-27(17)23)49(44,45)39-31(36)37-14-6-7-26(30(40)41)38-48(42,43)22-15-24(34)28(25(35)16-22)46-21-10-8-20(33)9-11-21/h8-11,15-16,26,38H,6-7,12-14H2,1-5H3,(H,40,41)(H3,36,37,39)/t26-/m1/s1.
What are the key properties of (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoic acid?
(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoic acid has a molecular weight of 726.80 g/mol, XLogP of 4.73, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]pentanoic acid is sourced from PubChem (CID 11491064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).